ethyl 2-cyano-3H-1,3-oxazole-2-carboxylate

C7H8N2O3 — CID 142790900

IUPACethyl 2-cyano-3H-1,3-oxazole-2-carboxylate
SMILESCCOC(=O)C1(C#N)NC=CO1
InChIInChI=1S/C7H8N2O3/c1-2-11-6(10)7(5-8)9-3-4-12-7/h3-4,9H,2H2,1H3
InChIKeyNTKRFHFPIJRQOR-UHFFFAOYSA-N
MW168.15 g/mol
LogP-0.14
Rot. Bonds2

About ethyl 2-cyano-3H-1,3-oxazole-2-carboxylate

ethyl 2-cyano-3H-1,3-oxazole-2-carboxylate (PubChem CID 142790900) has the molecular formula C7H8N2O3 and a molecular weight of 168.15 g/mol. Its IUPAC name is ethyl 2-cyano-3H-1,3-oxazole-2-carboxylate.

Molecular Properties

Compound Nameethyl 2-cyano-3H-1,3-oxazole-2-carboxylate
PubChem CID142790900
Molecular FormulaC7H8N2O3
Molecular Weight168.15 g/mol
Exact Mass168.05
IUPAC Nameethyl 2-cyano-3H-1,3-oxazole-2-carboxylate
SMILESCCOC(=O)C1(C#N)NC=CO1
InChIInChI=1S/C7H8N2O3/c1-2-11-6(10)7(5-8)9-3-4-12-7/h3-4,9H,2H2,1H3
InChIKeyNTKRFHFPIJRQOR-UHFFFAOYSA-N
XLogP-0.14
TPSA71.35 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500168.15
LogP ≤ 5-0.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-cyano-3H-1,3-oxazole-2-carboxylate?
The IUPAC name of ethyl 2-cyano-3H-1,3-oxazole-2-carboxylate (CID 142790900) is ethyl 2-cyano-3H-1,3-oxazole-2-carboxylate.
What is the SMILES notation for ethyl 2-cyano-3H-1,3-oxazole-2-carboxylate?
The canonical SMILES for ethyl 2-cyano-3H-1,3-oxazole-2-carboxylate is CCOC(=O)C1(C#N)NC=CO1.
What is the InChIKey of ethyl 2-cyano-3H-1,3-oxazole-2-carboxylate?
The InChIKey is NTKRFHFPIJRQOR-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H8N2O3/c1-2-11-6(10)7(5-8)9-3-4-12-7/h3-4,9H,2H2,1H3.
What are the key properties of ethyl 2-cyano-3H-1,3-oxazole-2-carboxylate?
ethyl 2-cyano-3H-1,3-oxazole-2-carboxylate has a molecular weight of 168.15 g/mol, XLogP of -0.14, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-cyano-3H-1,3-oxazole-2-carboxylate is sourced from PubChem (CID 142790900), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).